CAS Number: 50865-01-5
SMILES : CC1=C(C2=Cc3c(c(c(n3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O(
         [Na]))CCC(=O)O([Na]))C)C=C)C)C=C
CHEM   : 
MOL FOR: C34 H32 N4 O4 Na2 
MOL WT : 606.64
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  4.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  920.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-023  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.81E-021  (Modified Grain method)
    Subcooled liquid VP: 1.46E-019 mm Hg (25 deg C, Mod-Grain method)
                       : 1.95E-017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.01294
       log Kow used: 4.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2814e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines-acid
       Pyrazoles/Pyrroles -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.63E-021  atm-m3/mole  (4.69E-016 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.764E-021 atm-m3/mole  (1.788E-016 Pa-m3/mole)
      VP:   2.86E-023 mm Hg (source: MPBPVP)
      WS:   0.0129 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -18.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.463
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.1184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7818  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2640
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1452
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.95E-017 Pa (1.46E-019 mm Hg)
  Log Koa (Koawin est  ): 23.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+011 
       Octanol/air (Koa) model:  7.13E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 737.1307 E-12 cm3/molecule-sec
      Half-Life =     0.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.447 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   454.532532 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.631 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9.616E+008  L/kg (MCI method)
      Log Koc:  8.983       (MCI method)
      Koc    :  542  L/kg (Kow method)
      Log Koc:  2.734       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.1793 days (HL = 151.1 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.980 (BCF = 9546)
   Log BAF Arnot-Gobas method (upper trophic) = 6.586 (BAF = 3.855e+006)
       log Kow used: 6.80 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+017  hours   (1.298E+016 days)
    Half-Life from Model Lake : 3.398E+018  hours   (1.416E+017 days)
 
 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000784        0.0515       1000       
   Water     1.77            900          1000       
   Soil      27.6            1.8e+003     1000       
   Sediment  70.6            8.1e+003     0          
     Persistence Time: 3.15e+003 hr